Information card for entry 4305940

Structure parameters

• Formula: C20 H154 Cu5 N20 Na11 Nb32 O147 Si8
• Calculated formula: C20 H80 Cu5 N20 Na11 Nb32 O147 Si8
• SMILES: [Si]123O[Si]45[O]67[Nb]89%10(O[Si]%11([O]%12[Nb]%13%14([O]%154[Nb]4%16(O[Nb]%17%18%19(O[Nb]%20%21%22%23O[Nb]%24%25%15(O[Nb]%15%26%27(O[Nb]%12(=O)(O[Nb]%12%28([O]%291[Nb]1(O%15)(O[Nb]%15(O%21)([O]3%22[Nb]3%21([O]%22[Si](O[Nb]%29(O%12)(O%21)(O1)=O)(O[Nb]6(O[Nb]7(O4)(O%18)(O8)=O)(O[Nb]%22(=O)(O%19)([O]%233)[O]5%17%20)(=O)O9)[O-])(=O)O%15)(=O)O%26)(O%28)=O)(O%11)=O)([O]2%25%27)[O]%14%24)=O)O%16)=O)(=O)O%13)(O%10)=O)[O-])=O.O.O.O.O.O.O.[Cu]12([NH2]CC[NH2]1)[NH2]CC[NH2]2.[Cu]12([NH2]CC[NH2]1)[NH2]CC[NH2]2.O.O.[Cu]12([NH2]CC[NH2]1)[NH2]CC[NH2]2.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.[Si]123O[Si]45[O]67[Nb]89%10(O[Si]%11([O]%12[Nb]%13%14([O]%154[Nb]4%16(O[Nb]%17%18%19(O[Nb]%20%21%22%23O[Nb]%24%25%15(O[Nb]%15%26%27(O[Nb]%12(=O)(O[Nb]%12%28([O]%291[Nb]1(O%15)(O[Nb]%15(O%21)([O]3%22[Nb]3%21([O]%22[Si](O[Nb]%29(O%12)(O%21)(O1)=O)(O[Nb]6(O[Nb]7(O4)(O%18)(O8)=O)(O[Nb]%22(=O)(O%19)([O]%233)[O]5%17%20)(=O)O9)[O-])(=O)O%15)(=O)O%26)(O%28)=O)(O%11)=O)([O]2%25%27)[O]%14%24)=O)O%16)=O)(=O)O%13)(O%10)=O)[O-])=O.O.O.O.O.O.O.[Cu]12([NH2]CC[NH2]1)[NH2]CC[NH2]2.O.O.[Cu]12([NH2]CC[NH2]1)[NH2]CC[NH2]2.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O
• Title of publication: Cupric Siliconiobate. Synthesis and Solid-State Studies of a Pseudosandwich-Type Heteropolyanion
• Authors of publication: Travis M. Anderson; Todd M. Alam; Mark A. Rodriguez; Joel N. Bixler; Wenqian Xu; John B. Parise; May Nyman
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7834 - 7839
• a: 14.992 ± 0.002 Å
• b: 25.426 ± 0.004 Å
• c: 30.046 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11453 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 34
• Hermann-Mauguin space group symbol: P n n 2
• Hall space group symbol: P 2 -2n
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1768
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No